#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/95/2229575.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2229575_Fobs loop_ _publ_author_name 'Boualy, Brahim' 'Harrad, Mohamed Anoir' 'Firdoussi, Larbi El' 'Ali, Mustapha Ait' 'Rizzoli, Corrado' _publ_section_title ; (S)-4-(2-Chloropropan-2-yl)-1-(2,2,2-trichloroethyl)cyclohexene ; _journal_coeditor_code BG2395 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o960 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.251 _cell_angle_gamma 90.000 _cell_length_a 10.6558 _cell_length_b 10.3017 _cell_length_c 6.3119 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8315 _[local]_cod_data_source_file bg2395Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BOU4 - P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.53 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 -12 0 0.46 0.24 0.34 o 1 -12 0 0.60 0.59 0.25 o 2 -12 0 12.60 13.95 0.60 o 3 -12 0 8.66 9.64 0.49 o 1 -11 0 7.51 7.83 0.57 o 2 -11 0 6.09 6.27 0.64 o 3 -11 0 10.15 11.22 0.64 o 4 -11 0 5.04 5.50 0.45 o 5 -11 0 3.02 3.30 0.37 o 0 -10 0 56.74 63.14 2.21 o 1 -10 0 34.39 38.58 1.23 o 2 -10 0 1.77 1.74 0.41 o 3 -10 0 14.22 16.10 0.81 o 4 -10 0 4.33 3.99 0.49 o 5 -10 0 15.32 15.39 1.15 o 6 -10 0 19.98 22.01 0.85 o 7 -10 0 10.82 12.15 0.61 o 1 -9 0 10.34 11.33 0.74 o 2 -9 0 4.27 4.10 0.54 o 3 -9 0 12.21 12.65 0.74 o 4 -9 0 4.73 4.33 0.63 o 5 -9 0 0.51 0.64 0.32 o 6 -9 0 15.67 15.91 1.61 o 7 -9 0 3.56 3.63 0.45 o 8 -9 0 0.96 0.55 0.29 o 0 -8 0 1552.56 1726.39 10.75 o 1 -8 0 31.97 35.18 1.13 o 2 -8 0 46.75 51.68 1.38 o 3 -8 0 3.29 1.95 1.11 o 4 -8 0 19.20 19.12 1.13 o 5 -8 0 3.94 3.60 0.55 o 6 -8 0 0.44 0.63 0.36 o 7 -8 0 9.93 10.28 0.93 o 8 -8 0 0.30 0.00 0.33 o 9 -8 0 0.99 0.83 0.32 o 1 -7 0 48.64 54.04 1.28 o 2 -7 0 146.45 166.17 2.25 o 3 -7 0 74.15 80.46 4.20 o 4 -7 0 342.79 344.10 36.87 o 5 -7 0 98.94 102.54 6.81 o 6 -7 0 93.79 95.49 8.84 o 7 -7 0 10.04 9.12 0.67 o 8 -7 0 3.17 3.27 0.46 o 9 -7 0 18.66 19.77 1.46 o 10 -7 0 1.36 1.45 0.38 o 0 -6 0 2013.91 2236.25 10.19 o 1 -6 0 96.63 110.30 1.64 o 2 -6 0 510.37 565.40 7.35 o 3 -6 0 198.18 208.41 12.33 o 4 -6 0 0.91 0.87 0.29 o 5 -6 0 3.43 3.87 0.43 o 6 -6 0 4.35 4.09 0.59 o 7 -6 0 18.97 19.17 1.63 o 8 -6 0 22.76 25.22 1.55 o 9 -6 0 9.70 10.96 0.71 o 10 -6 0 14.98 17.02 0.79 o 11 -6 0 0.89 1.17 0.27 o 1 -5 0 343.32 389.89 4.84 o 2 -5 0 107.08 106.88 10.89 o 3 -5 0 82.60 85.11 8.29 o 4 -5 0 74.14 74.56 7.12 o 5 -5 0 42.62 43.56 4.01 o 6 -5 0 117.67 123.85 5.54 o 7 -5 0 3.37 4.26 0.48 o 8 -5 0 42.73 43.34 3.64 o 9 -5 0 7.96 9.07 0.64 o 10 -5 0 7.88 7.91 0.61 o 11 -5 0 3.18 3.36 0.41 o 0 -4 0 109.38 127.99 1.92 o 1 -4 0 480.34 547.46 7.02 o 2 -4 0 647.05 714.29 12.17 o 3 -4 0 2129.10 2182.20 162.86 o 4 -4 0 315.19 318.54 32.61 o 5 -4 0 172.09 175.94 18.00 o 6 -4 0 512.94 526.32 39.37 o 7 -4 0 852.40 917.97 36.45 o 8 -4 0 5.82 5.27 0.53 o 9 -4 0 0.77 0.28 0.33 o 10 -4 0 7.46 8.63 0.63 o 11 -4 0 3.12 3.07 0.45 o 12 -4 0 0.70 0.73 0.27 o 1 -3 0 1901.65 1998.69 112.11 o 2 -3 0 1223.90 1256.59 105.05 o 3 -3 0 1101.16 1109.61 108.80 o 4 -3 0 28.26 28.31 2.63 o 5 -3 0 151.54 150.87 15.58 o 6 -3 0 139.01 153.95 2.64 o 7 -3 0 9.34 8.71 0.63 o 8 -3 0 83.24 91.88 4.04 o 9 -3 0 3.13 3.41 0.45 o 10 -3 0 44.67 49.90 1.42 o 11 -3 0 21.30 24.05 0.96 o 12 -3 0 21.16 24.54 0.84 o 0 -2 0 9296.49 10408.67 11.54 o 1 -2 0 177.33 183.08 13.61 o 2 -2 0 1038.15 1016.16 89.14 o 3 -2 0 1531.23 1462.37 82.49 o 4 -2 0 110.23 110.92 9.93 o 5 -2 0 48.67 46.44 0.97 o 6 -2 0 415.45 420.92 40.71 o 7 -2 0 251.82 277.46 5.17 o 8 -2 0 3.83 4.08 0.49 o 9 -2 0 0.78 0.71 0.37 o 10 -2 0 45.61 52.24 1.46 o 11 -2 0 0.52 0.67 0.34 o 12 -2 0 0.19 0.09 0.29 o 1 -1 0 268.78 282.22 16.41 o 2 -1 0 925.00 922.67 87.17 o 3 -1 0 48.18 45.51 0.74 o 4 -1 0 2037.76 2000.26 161.91 o 5 -1 0 523.65 521.76 53.56 o 6 -1 0 823.93 863.23 62.78 o 7 -1 0 107.26 107.28 8.96 o 8 -1 0 15.45 16.76 0.78 o 9 -1 0 123.08 140.51 2.29 o 10 -1 0 6.02 6.84 0.60 o 11 -1 0 1.33 1.28 0.39 o 12 -1 0 8.38 9.82 0.59 o 1 0 0 348.02 359.64 24.68 o 2 0 0 2381.51 2347.55 149.66 o 3 0 0 57.60 64.49 0.80 o 4 0 0 376.47 422.11 2.37 o 5 0 0 21.01 18.33 0.61 o 6 0 0 1.51 0.48 0.26 o 7 0 0 109.06 116.84 4.09 o 8 0 0 24.57 23.53 0.93 o 9 0 0 5.80 6.48 0.55 o 10 0 0 109.89 125.88 2.22 o 11 0 0 12.18 14.48 0.76 o 12 0 0 3.68 4.22 0.44 o 1 1 0 264.73 301.29 2.71 o 2 1 0 921.80 1029.00 8.75 o 3 1 0 42.26 39.24 0.66 o 4 1 0 2062.02 2163.66 79.18 o 5 1 0 528.80 570.67 4.93 o 6 1 0 810.55 896.89 4.50 o 7 1 0 106.90 99.05 1.68 o 8 1 0 13.82 14.47 0.76 o 9 1 0 121.76 137.86 2.28 o 10 1 0 6.08 6.84 0.57 o 11 1 0 1.47 1.54 0.38 o 12 1 0 8.48 9.81 0.62 o 0 2 0 9317.62 10427.51 11.55 o 1 2 0 188.49 211.84 1.35 o 2 2 0 1015.96 1131.00 3.21 o 3 2 0 1509.45 1671.64 6.74 o 4 2 0 100.59 113.56 1.33 o 5 2 0 49.06 46.27 0.96 o 6 2 0 413.24 431.13 15.81 o 7 2 0 259.06 281.28 4.87 o 8 2 0 2.16 2.19 0.44 o 9 2 0 1.53 1.57 0.42 o 10 2 0 47.05 52.83 1.46 o 11 2 0 0.50 0.17 0.30 o 12 2 0 0.17 0.10 0.30 o 1 3 0 1905.66 2161.86 13.05 o 2 3 0 1234.85 1379.66 7.30 o 3 3 0 1097.91 1219.89 6.85 o 4 3 0 24.48 26.96 0.72 o 5 3 0 151.73 162.10 3.56 o 6 3 0 133.16 147.44 1.98 o 7 3 0 9.78 9.05 0.64 o 8 3 0 81.35 82.59 3.39 o 9 3 0 2.82 2.62 0.55 o 10 3 0 44.18 47.14 2.10 o 11 3 0 21.05 23.30 0.95 o 12 3 0 21.43 24.59 0.83 o 0 4 0 113.11 131.49 1.94 o 1 4 0 504.82 573.21 8.18 o 2 4 0 611.20 697.80 4.97 o 3 4 0 2137.04 2369.09 6.51 o 4 4 0 305.98 341.30 2.68 o 5 4 0 170.57 190.32 2.18 o 6 4 0 510.06 538.87 13.24 o 7 4 0 868.06 881.26 5.41 o 8 4 0 2.05 2.09 0.40 o 9 4 0 0.88 0.13 0.38 o 10 4 0 7.51 7.27 0.63 o 11 4 0 3.20 3.04 0.42 o 12 4 0 0.60 0.67 0.25 o 1 5 0 352.55 397.46 4.67 o 2 5 0 105.08 116.91 1.54 o 3 5 0 69.31 79.05 1.33 o 4 5 0 73.76 80.88 1.44 o 5 5 0 41.11 43.46 1.85 o 6 5 0 119.14 129.73 2.05 o 7 5 0 6.75 7.70 0.60 o 8 5 0 41.44 38.12 1.24 o 9 5 0 8.02 8.18 0.66 o 10 5 0 7.64 7.32 0.61 o 11 5 0 3.30 3.51 0.41 o 0 6 0 2017.68 2225.92 10.15 o 1 6 0 95.16 107.35 1.62 o 2 6 0 513.99 587.94 3.87 o 3 6 0 202.93 226.50 2.47 o 4 6 0 0.34 0.34 0.28 o 5 6 0 2.28 2.21 0.44 o 6 6 0 3.96 3.68 0.53 o 7 6 0 19.74 18.20 0.90 o 8 6 0 23.49 24.40 1.01 o 9 6 0 9.57 10.70 0.67 o 10 6 0 14.88 15.66 0.77 o 11 6 0 0.69 0.76 0.27 o 1 7 0 47.57 50.82 1.82 o 2 7 0 146.73 164.38 2.52 o 3 7 0 73.36 83.31 1.65 o 4 7 0 338.04 374.61 3.56 o 5 7 0 101.05 110.48 2.02 o 6 7 0 95.87 103.05 1.98 o 7 7 0 11.28 10.26 0.73 o 8 7 0 2.88 2.67 0.45 o 9 7 0 18.68 17.49 0.83 o 10 7 0 1.03 0.44 0.35 o 0 8 0 1578.01 1737.51 10.78 o 1 8 0 24.94 27.56 1.03 o 2 8 0 44.64 49.04 1.35 o 3 8 0 3.76 3.45 0.61 o 4 8 0 20.09 20.78 0.94 o 5 8 0 1.35 1.45 0.37 o 6 8 0 0.73 0.96 0.35 o 7 8 0 9.97 9.25 0.70 o 8 8 0 0.40 0.36 0.32 o 9 8 0 0.66 0.26 0.30 o 1 9 0 8.39 8.03 0.63 o 2 9 0 3.36 3.34 0.46 o 3 9 0 13.15 14.54 1.13 o 4 9 0 4.60 4.21 0.51 o 5 9 0 0.86 0.37 0.33 o 6 9 0 15.09 14.03 0.77 o 7 9 0 3.98 3.67 0.47 o 8 9 0 0.84 0.24 0.27 o 0 10 0 54.42 58.84 2.15 o 1 10 0 36.08 40.02 1.26 o 2 10 0 1.12 1.18 0.35 o 3 10 0 14.44 15.45 0.82 o 4 10 0 4.09 3.77 0.50 o 5 10 0 15.45 14.81 0.77 o 6 10 0 19.31 19.60 1.55 o 7 10 0 11.38 12.62 0.60 o 1 11 0 7.79 7.20 0.58 o 2 11 0 5.71 6.38 0.54 o 3 11 0 9.69 10.19 0.69 o 4 11 0 4.97 5.11 0.51 o 5 11 0 3.11 3.39 0.36 o 0 12 0 0.45 0.21 0.37 o 1 12 0 1.12 0.65 0.26 o 2 12 0 12.01 13.12 0.60 o 3 12 0 8.69 9.61 0.47 o -2 -12 1 1.67 0.73 0.39 o -1 -12 1 6.28 5.75 0.60 o 0 -12 1 1.57 0.92 0.37 o 1 -12 1 7.15 6.35 0.63 o 2 -12 1 7.46 6.89 0.63 o -5 -11 1 0.24 0.38 0.33 o -4 -11 1 1.13 0.68 0.40 o -3 -11 1 5.40 5.95 0.75 o -2 -11 1 13.65 13.21 0.98 o -1 -11 1 14.83 13.43 1.00 o 0 -11 1 2.39 2.06 0.55 o 1 -11 1 1.27 1.25 0.55 o 2 -11 1 0.94 1.03 0.48 o 3 -11 1 17.90 16.35 1.07 o 4 -11 1 0.85 0.53 0.37 o 5 -11 1 8.89 8.13 0.71 o -7 -10 1 1.74 2.04 0.41 o -6 -10 1 0.28 0.81 0.46 o -5 -10 1 0.14 0.01 0.44 o -4 -10 1 0.84 1.32 0.53 o -3 -10 1 10.57 11.70 1.06 o -2 -10 1 24.56 24.87 1.37 o -1 -10 1 1.25 1.46 0.58 o 0 -10 1 5.78 6.07 0.83 o 1 -10 1 98.16 95.92 2.67 o 2 -10 1 23.02 22.68 1.34 o 3 -10 1 30.10 28.12 1.52 o 4 -10 1 0.18 0.12 0.52 o 5 -10 1 7.87 8.27 0.86 o 6 -10 1 0.47 0.42 0.43 o 7 -10 1 0.33 1.02 0.33 o -8 -9 1 1.38 0.85 0.41 o -7 -9 1 1.75 1.97 0.55 o -6 -9 1 5.97 6.43 0.79 o -5 -9 1 33.06 30.23 1.56 o -4 -9 1 33.95 31.08 1.59 o -3 -9 1 32.08 34.68 1.69 o -2 -9 1 16.91 15.67 1.18 o -1 -9 1 4.64 4.63 0.71 o 0 -9 1 48.55 47.94 1.92 o 1 -9 1 58.07 54.58 2.05 o 2 -9 1 2.97 2.67 0.71 o 3 -9 1 20.14 18.30 1.32 o 4 -9 1 1.43 1.28 0.55 o 5 -9 1 0.83 1.77 0.58 o 6 -9 1 6.03 6.54 0.73 o 7 -9 1 29.25 30.36 1.42 o 8 -9 1 2.59 2.35 0.52 o -9 -8 1 13.17 12.32 0.93 o -8 -8 1 3.16 3.55 0.65 o -7 -8 1 0.68 1.32 0.56 o -6 -8 1 19.23 17.24 1.24 o -5 -8 1 91.41 82.82 2.54 o -4 -8 1 131.60 119.14 3.01 o -3 -8 1 53.04 51.16 1.98 o -2 -8 1 14.97 17.32 1.20 o -1 -8 1 3.47 3.50 0.78 o 0 -8 1 8.39 7.95 0.98 o 1 -8 1 58.45 54.77 2.01 o 2 -8 1 98.73 89.92 2.56 o 3 -8 1 18.23 17.17 1.27 o 4 -8 1 57.57 57.09 2.13 o 5 -8 1 10.95 10.21 1.02 o 6 -8 1 0.17 0.70 0.48 o 7 -8 1 24.59 22.83 1.34 o 8 -8 1 8.35 8.24 0.87 o 9 -8 1 7.09 6.38 0.76 o -10 -7 1 0.69 0.63 0.38 o -9 -7 1 36.19 37.75 1.59 o -8 -7 1 4.90 5.41 0.78 o -7 -7 1 31.01 29.04 1.54 o -6 -7 1 2.43 2.50 0.57 o -5 -7 1 136.82 122.55 3.01 o -4 -7 1 75.64 72.11 2.26 o -3 -7 1 19.31 17.21 1.11 o -2 -7 1 300.67 313.17 4.41 o -1 -7 1 325.98 360.32 4.63 o 0 -7 1 223.17 229.80 3.69 o 1 -7 1 517.62 521.96 5.58 o 2 -7 1 29.66 29.09 1.39 o 3 -7 1 58.49 53.02 1.89 o 4 -7 1 68.01 61.81 2.10 o 5 -7 1 28.41 25.80 1.46 o 6 -7 1 11.58 11.50 1.06 o 7 -7 1 4.47 4.11 0.78 o 8 -7 1 1.78 1.93 0.56 o 9 -7 1 0.23 0.00 0.70 o 10 -7 1 1.40 0.67 0.38 o -11 -6 1 0.39 0.08 0.30 o -10 -6 1 1.27 0.64 0.50 o -9 -6 1 25.01 27.63 1.42 o -8 -6 1 7.62 7.34 0.89 o -7 -6 1 4.94 5.51 0.81 o -6 -6 1 123.08 127.78 3.04 o -5 -6 1 220.48 226.67 3.86 o -4 -6 1 165.69 171.84 3.24 o -3 -6 1 53.05 50.16 1.70 o -2 -6 1 37.07 41.82 1.51 o -1 -6 1 40.66 47.11 1.58 o 0 -6 1 19.19 17.75 1.00 o 1 -6 1 185.84 203.47 3.18 o 2 -6 1 68.99 62.57 1.85 o 3 -6 1 8.32 7.79 0.73 o 4 -6 1 334.49 325.28 4.45 o 5 -6 1 31.56 31.21 1.56 o 6 -6 1 39.62 35.78 1.69 o 7 -6 1 43.40 43.75 1.87 o 8 -6 1 12.10 13.81 1.12 o 9 -6 1 7.73 8.30 1.01 o 10 -6 1 0.46 0.00 0.43 o 11 -6 1 0.67 0.54 0.36 o -11 -5 1 2.26 1.97 0.73 o -10 -5 1 5.61 5.50 0.85 o -9 -5 1 3.65 3.98 0.74 o -8 -5 1 93.86 88.43 2.66 o -7 -5 1 89.74 89.21 2.60 o -6 -5 1 389.92 358.41 4.85 o -5 -5 1 28.51 31.88 1.42 o -4 -5 1 8.36 8.58 0.75 o -3 -5 1 261.94 265.96 3.51 o -2 -5 1 113.80 129.53 2.37 o -1 -5 1 102.58 114.01 2.14 o 0 -5 1 521.28 542.26 4.58 o 1 -5 1 13.98 12.97 0.78 o 2 -5 1 61.97 69.83 1.76 o 3 -5 1 363.08 400.30 4.32 o 4 -5 1 7.69 6.88 0.70 o 5 -5 1 111.66 102.23 2.48 o 6 -5 1 130.18 117.56 2.85 o 7 -5 1 31.39 32.09 1.65 o 8 -5 1 37.13 33.85 1.99 o 9 -5 1 1.58 1.73 0.63 o 10 -5 1 24.49 25.69 1.46 o 11 -5 1 1.13 1.07 0.42 o -12 -4 1 15.51 17.64 0.94 o -11 -4 1 12.28 11.76 1.00 o -10 -4 1 59.43 61.44 2.23 o -9 -4 1 6.86 7.50 0.96 o -8 -4 1 21.23 21.42 1.37 o -7 -4 1 52.85 48.96 1.88 o -6 -4 1 30.37 33.51 1.51 o -5 -4 1 1.75 1.55 0.63 o -4 -4 1 305.92 302.02 3.64 o -3 -4 1 586.39 641.43 4.95 o -2 -4 1 796.25 882.91 5.46 o -1 -4 1 131.37 185.69 2.77 o 0 -4 1 95.25 108.44 1.84 o 1 -4 1 3275.15 3587.16 10.55 o 2 -4 1 1342.31 1431.67 6.98 o 3 -4 1 2294.87 2191.54 9.16 o 4 -4 1 69.15 64.97 1.73 o 5 -4 1 4.58 4.07 0.64 o 6 -4 1 71.40 65.26 2.08 o 7 -4 1 12.32 11.61 1.20 o 8 -4 1 12.91 11.51 1.23 o 9 -4 1 16.08 16.67 1.24 o 10 -4 1 33.92 32.64 2.13 o 11 -4 1 6.61 7.52 0.95 o -12 -3 1 0.72 1.10 0.47 o -11 -3 1 1.92 2.06 0.55 o -10 -3 1 2.10 0.00 1.04 o -9 -3 1 2.48 2.30 0.78 o -8 -3 1 342.68 363.62 5.16 o -7 -3 1 20.78 28.62 1.50 o -6 -3 1 1101.21 1067.02 7.57 o -5 -3 1 7.32 9.40 0.77 o -4 -3 1 33.39 36.79 1.23 o -3 -3 1 1431.02 1420.91 6.66 o -2 -3 1 1036.80 1140.35 5.51 o -1 -3 1 1634.47 1785.91 6.51 o 0 -3 1 319.71 350.06 2.84 o 1 -3 1 417.14 458.85 3.33 o 2 -3 1 324.78 319.65 2.96 o 3 -3 1 522.97 556.85 4.21 o 4 -3 1 1.64 2.18 0.39 o 5 -3 1 698.32 626.28 5.35 o 6 -3 1 582.73 541.68 5.51 o 7 -3 1 324.75 321.52 4.55 o 8 -3 1 114.61 103.69 4.27 o 9 -3 1 1.10 1.28 0.50 o 10 -3 1 36.21 40.40 1.77 o 11 -3 1 0.05 0.00 0.46 o 12 -3 1 0.66 1.19 0.37 o -12 -2 1 19.97 22.29 1.22 o -11 -2 1 3.76 3.54 1.07 o -10 -2 1 18.60 20.10 1.37 o -9 -2 1 51.94 48.73 1.97 o -8 -2 1 20.87 21.03 1.26 o -7 -2 1 52.28 59.11 1.96 o -6 -2 1 131.72 142.70 2.68 o -5 -2 1 236.98 240.97 3.14 o -4 -2 1 106.10 109.32 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